Modephene

Formula: C₁₅H₂₄
Molecular weight: 204.3511
IUPAC Standard InChI: InChI=1S/C15H24/c1-11-6-9-14-7-5-8-15(11,14)12(2)10-13(14,3)4/h10-11H,5-9H2,1-4H3
IUPAC Standard InChIKey: APGXRXFCBZKIAN-UHFFFAOYSA-N
CAS Registry Number: 68269-87-4
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Stereoisomers:
- Modephene
- Modhephene
Other names: (1R,2R,5S)-2,6,6,8-Tetramethyltricyclo[3.3.3.01,5]undec-7-ene; 1H,4H-3a,6a-Propanopentalene, 5,6-dihydro-1,1,3,4-tetramethyl-, (3aR,4R,6aS)-; 1H,4H-3a,6a-Propanopentalene, 5,6-dihydro-1,1,3,4-tetramethyl-, [3aR-(3aα,4α,6aα)]-; (-)-Modhephene; Modhephene; Modheph-2-ene
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Gas Chromatography

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Van Den Dool and Kratz RI, non-polar column, temperature ramp

Column type	Active phase	I	Reference	Comment
Capillary	RTX-1	1377.	Muselli, Rossi, et al., 2007	60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 30. min; T_start: 60. C
Capillary	RTX-1	1382.	Paolini J., Costa J., et al., 2007	60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; T_start: 60. C
Capillary	RTX-1	1382.	Paolini, Muselli, et al., 2007	60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; T_start: 60. C
Capillary	SPB-1	1369.	Blagojevic, Radulovic, et al., 2006	30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 5. K/min, 250. C @ 15. min
Capillary	DB-5	1385.	Blagojevic, Radulovic, et al., 2006	30. m/0.2 mm/0.25 μm, He, 50. C @ 3. min, 5. K/min, 250. C @ 15. min
Capillary	RTX-1	1382.	Paolini, Costa, et al., 2005	60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; T_start: 60. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1392.3	Andriamaharavo, 2014	30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	RTX-Wax	1496.	Muselli, Rossi, et al., 2007	60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 30. min; T_start: 60. C
Capillary	RTX-Wax	1522.	Paolini J., Costa J., et al., 2007	60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; T_start: 60. C
Capillary	RTX-Wax	1522.	Paolini, Muselli, et al., 2007	60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; T_start: 60. C
Capillary	RTX-Wax	1522.	Paolini, Costa, et al., 2005	60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; T_start: 60. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	VF-5MS	1385.	Kowalski, 2008	30. m/0.25 mm/0.25 μm, Helium, 240. C @ 1. min, 20. K/min; T_end: 320. C
Capillary	ZB-1	1376.	Mierendorff, Stahl-Biskup, et al., 2008	30. m/0.25 mm/0.25 μm, Nitrogen, 3. K/min; T_start: 45. C; T_end: 230. C
Capillary	DB-5	1385.	Kowalski and Wolski, 2005	30. m/0.25 mm/0.25 μm, 35. C @ 2. min, 4. K/min; T_end: 280. C
Capillary	ZB-1	1376.	Mierendorff, Stahl-Biskup, et al., 2003	30. m/0.25 mm/0.25 μm, N2, 3. K/min; T_start: 45. C; T_end: 230. C
Capillary	OV-101	1392.	Menut, Lamaty, et al., 1997	N2, 5. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_start: 100. C; T_end: 220. C

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1389.	Veres, Csupor-Loffler, et al., 2012	30. m/0.35 mm/0.25 μm, Nitrogen; Program: 60 0C 3 0C/min -> 210 0C 5 0C/min -> 250 0C (2 min)
Capillary	CP Sil 5 CB	1385.	Weyerstahl, Marschall, et al., 1998	N2; Column length: 25. m; Phase thickness: 0.39 μm; Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1499.	Menut, Lamaty, et al., 1997	N2, 5. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_start: 100. C; T_end: 220. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1543.	Weyerstahl, Marschall, et al., 1998	N2; Column length: 60. m; Phase thickness: 0.25 μm; Program: not specified

References

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Muselli, Rossi, et al., 2007
Muselli, A.; Rossi, P.-G.; Desjobert, J.-M.; Bernardini, A.-F.; Berti, L.; Costa, J., Chemical composition and antibacterial activity of Otanthus maritimus (L.) Hoffmanns. Link essential oils from Corsica, Flavour Fragr. J., 2007, 22, 3, 217-223, https://doi.org/10.1002/ffj.1787 . [all data]

Paolini J., Costa J., et al., 2007
Paolini J.; Costa J.; Bernardini A.F., Analysis of the essential oil from the roots of Eupatorium cannabinum subsp corsicum (L.) by GC, GC-MS and C-13-NMR, Phytochem. Anal., 2007, 18, 3, 235-244, https://doi.org/10.1002/pca.977 . [all data]

Paolini, Muselli, et al., 2007
Paolini, J.; Muselli, A.; Bernardini, A.-F.; Bighelli, A.; Casanova, J.; Costa, J., Thymol derivatives from essential oil of Doronicum corsicum L., Flavour Fragr. J., 2007, 22, 6, 479-487, https://doi.org/10.1002/ffj.1824 . [all data]

Blagojevic, Radulovic, et al., 2006
Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 2006, 54, 13, 4780-4789, https://doi.org/10.1021/jf060123o . [all data]

Paolini, Costa, et al., 2005
Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 2005, 1076, 1-2, 170-178, https://doi.org/10.1016/j.chroma.2005.03.131 . [all data]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Kowalski, 2008
Kowalski, R., Antimicrobial activity of essential oils and extracts of rosinweed (Silphoum trifoliatum and Silphium integrifolium) plants used by the American Indians, Flav. Fragr. J., 2008, 23, 6, 426-433, https://doi.org/10.1002/ffj.1901 . [all data]

Mierendorff, Stahl-Biskup, et al., 2008
Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008, retrieved from http://www.chemische-analysen-hamburg.de/Publikationen?Cape_Chamomile_Oil/. [all data]

Kowalski and Wolski, 2005
Kowalski, R.; Wolski, T., The chemical composition of essential oils of Silphium perfoliatum L., Flavour Fragr. J., 2005, 20, 3, 306-310, https://doi.org/10.1002/ffj.1418 . [all data]

Mierendorff, Stahl-Biskup, et al., 2003
Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctulatus), Flavour Fragr. J., 2003, 18, 6, 510-514, https://doi.org/10.1002/ffj.1259 . [all data]

Menut, Lamaty, et al., 1997
Menut, C.; Lamaty, G.; Weyerstahl, P.; Marschall, H.; Seelmann, I.; Amvam Zollo, P.H., Aromatic plants of tropical central Africa. Part XXXI. Tricyclic sesquiterpenes from the root essential oil of Echinops giganteus var. lelyi C. D. Adams, Flavour Fragr. J., 1997, 12, 6, 415-421, https://doi.org/10.1002/(SICI)1099-1026(199711/12)12:6<415::AID-FFJ666>3.0.CO;2-T . [all data]

Veres, Csupor-Loffler, et al., 2012
Veres, K.; Csupor-Loffler, B.; Lazar, A.; Holmann, J., Antifungal activity and composition of essential oils of Conyza canadensis herbs and roots, The Sci. World. J., 2012, 2012, 1-5, https://doi.org/10.1100/2012/489646 . [all data]

Weyerstahl, Marschall, et al., 1998
Weyerstahl, P.; Marschall, H.; Seelmann, I.; Jakupovic, J., Cameroonane, Prenopsane and Nopsane, Three New Tricyclic Sesquiterpene Skeletons, Eur.J.Org.Chem., 1998, 1998, 6, 1205-1212, https://doi.org/10.1002/(SICI)1099-0690(199806)1998:6<1205::AID-EJOC1205>3.0.CO;2-K . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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